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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at BLYP/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.434 0.359
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.904 0.101
C4H10O Methyl propyl ether rCC 1.530 1.107 -0.423
C4H10O Methyl propyl ether rCH 1.099 1.432 0.333
GaAs Gallium arsenide rGaAs 2.530 2.635 0.105
C4H6 1-Methylcyclopropene rCH 1.085 4.256 3.171
C4H6 1-Methylcyclopropene rCH 1.087 3.461 2.374
C4H6 1-Methylcyclopropene rCC 1.476 2.290 0.814
C4H6 1-Methylcyclopropene rCH 1.087 1.848 0.761
C4H6 1-Methylcyclopropene rCH 1.098 1.799 0.701
C4H6 1-Methylcyclopropene rCH 1.098 1.779 0.681
C4H6 1-Methylcyclopropene rCH 1.070 1.529 0.459
C4H6 1-Methylcyclopropene rCC 1.515 1.105 -0.410
C4H6 1-Methylcyclopropene rCC 1.300 1.530 0.230
CH3SO2NH2 methanesulfonamide rCN 1.207 1.764 0.557
ClFO3 Perchloryl fluoride rFCl 1.598 1.798 0.200
ClFO3 Perchloryl fluoride rClO 1.400 1.506 0.106
H2SO4 Sulfuric acid rSO 1.574 1.692 0.118
SF4 Sulfur tetrafluoride rSF 1.545 1.648 0.103
BrF5 bromine pentafluoride rFBr 1.689 1.802 0.113
ClF3 Chlorine trifluoride rFCl 1.597 1.709 0.113
ClF3 Chlorine trifluoride rFCl 1.697 1.800 0.104
He2+ helium diatomic cation rHeHe 1.081 1.183 0.102
ClSSCl Disulfur dichloride rSCl 2.057 2.193 0.136
OClO Chlorine dioxide rClO 1.470 1.579 0.109
N2O4 Dinitrogen tetroxide rNN 1.782 1.914 0.132
N2O3 Dinitrogen trioxide rNO 1.142 3.611 2.469
N2O3 Dinitrogen trioxide rNO 1.202 2.676 1.474
N2O3 Dinitrogen trioxide rNO 1.217 1.984 0.767
N2O3 Dinitrogen trioxide rNN 1.864 1.155 -0.709
GaP Gallium monophosphide rPGa 2.450 2.300 -0.150
ClOOCl Dichlorine dioxide rOCl 1.704 1.971 0.267
ClOOCl Dichlorine dioxide rOO 1.426 1.266 -0.160
Ar2+ Argon diatomic cation rArAr 2.320 2.662 0.342
ClNO2 Nitryl chloride rNCl 1.840 1.984 0.144
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.653 0.114
FSN Thiazyl fluoride rFS 1.643 1.792 0.149
S4 Sulfur tetramer rSS 2.155 2.371 0.216
OPCl Phosphorus oxychloride rPCl 2.059 2.166 0.107
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.770 0.167
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.841 0.128
Al2 Aluminum diatomic rAlAl 2.701 2.806 0.105
42 molecules.